Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL169645

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL169645
Phase Preclinical
Structure Type MOL
InChI Key SKKNNUBLAVPFTG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

347.2
MW (Da)
3.94
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11BrO4
MW 347.16
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.97

Activity Summary

IC50 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.72 5.72 1900.0 1
SGC-7901
CHEMBL614909
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 1900.0 nM 5.72 In vitro inhibitory concentration required against human colorectal adenocarcino... 12617913
SGC-7901 IC50 = 2500.0 nM 5.6 In vitro inhibitory concentration required against human gastric adenocarcinoma ... 12617913

Literature References

PubMed DOI Target Context # Activities
12617913 10.1016/s0960-894x(02)01081-8 SGC-7901 1
12617913 10.1016/s0960-894x(02)01081-8 HT-29 1

Data from ChEMBL 36 via Core Engine